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PUBCHEM-ZINC05765696

 MMsINC code: MMs03379176
Type: Neutral
Formula: C13H20O
SMILES:   O=CCCCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C13H20O/c1-13(2)11-7-6-10(12(13)9-11)5-3-4-8-14/h6,8,11-12H,3-5,7,9H2,1-2H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.4312  SlogP: 3.348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194009  Sterimol/B1: 2.26857  Sterimol/B2: 3.112  Sterimol/B3: 4.02171
  Sterimol/B4: 6.02738  Sterimol/L: 12.1335 
 
 Surface and Volume Properties
  Accessible surface: 418.919  Positive charged surface: 245.93  Negative charged surface: 98.5173  Volume: 217.625
  Hydrophobic surface: 314.837  Hydrophilic surface: 104.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.